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Ethanehydrazonoyl bromide, N-(4-nitrophenyl)- structure
Ethanehydrazonoyl bromide, N-(4-nitrophenyl)- structure

Ethanehydrazonoyl bromide, N-(4-nitrophenyl)-

Iupac Name:3-nitrobenzaldehyde
CAS No.:99-61-6
Molecular Weight:151.121
1. Names and Identifiers
1.1 Name
Ethanehydrazonoyl bromide, N-(4-nitrophenyl)-
1.2 Synonyms

CTK1B4786 DTXSID90784342 N-(4-Nitrophenyl)ethanehydrazonoyl bromide

1.3 CAS No.
99-61-6
1.4 CID
7449
1.5 Molecular Formula
C23H19N7O2 (isomer)
1.6 Inchi
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
1.7 InChkey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
1.9 Isomers Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
2. Properties
3.1 Melting point
56-59℃
3.1 Refractive index
1.617
3.1 Precise Quality
151.02700
3.1 PSA
62.89000
3.1 logP
1.93050
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
CU7250000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:151.121g/mol
  • Molecular Formula:C23H19N7O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:151.026943022
  • Monoisotopic Mass:151.026943022
  • Complexity:164
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.9
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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